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Fundamentals of Molecular Similarity pp 125–141Cite as

Quantum Chemical Reactivity: Beyond the Study of Small Molecules

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Part of the book series: Mathematical and Computational Chemistry ((MACC))

Abstract

It is well known the paramount importance attached to the quantum mechanical methods related to the transition states (TS) or minimal energy surfaces localisation. In this field, many efforts are done to apply such techniques to medium, and large, sized molecules. The main goal is to obtain molecular descriptions of such systems within the highest possible level of accuracy.

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Author information

Authors and Affiliations

  1. Departament de Química Orgànica i Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, Martí i Franquès 1, E-08028, Barcelona, Catalunya, Spain

    J. M. Bofill

  2. Institut d’Investigacions Químiques i Ambientals, C.I.D. - C.S.I.C., Jordi Girona Salgado 18 - 26, E-08034, Barcelona, Catalunya, Spain

    J. M. Anglada & R. Crehuet

  3. Institut de Química Computacional i Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071, Girona, Catalunya, Spain

    E. Besalú

Authors
  1. J. M. Bofill
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  2. J. M. Anglada
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  3. E. Besalú
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  4. R. Crehuet
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Editor information

Editors and Affiliations

  1. University of Girona, Girona, Catalonia, Spain

    Ramon Carbó-Dorca  & Xavier Gironés  & 

  2. University of Saskatchewan, Saskatoon, Saskatchewan, Canada

    Paul G. Mezey

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© 2001 Springer Science+Business Media New York

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Bofill, J.M., Anglada, J.M., Besalú, E., Crehuet, R. (2001). Quantum Chemical Reactivity: Beyond the Study of Small Molecules. In: Carbó-Dorca, R., Gironés, X., Mezey, P.G. (eds) Fundamentals of Molecular Similarity. Mathematical and Computational Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-3273-3_9

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  • DOI: https://doi.org/10.1007/978-1-4757-3273-3_9

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4419-3344-7

  • Online ISBN: 978-1-4757-3273-3

  • eBook Packages: Springer Book Archive

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